Run quantum chemistry.
Ship cryptographic provenance.
For UK chemistry & materials groups. Pull the Apache-2.0 verifier subset, run any of 12 quantum chemistry methods against six basis sets, and emit a runnable .qlang verification program plus an atoms.json sidecar with every accepted output. Reviewers reproduce every claim on a clean machine in under fifteen minutes. UKAMF identity binding for federated researcher authentication.
Run a calculation. See the numbers.
paper Tables I & II · liveTwelve methods. One unified API.
All accessible through Molecule.compute(method=…). Six basis sets: STO-3G, 6-31G*, cc-pVDZ, cc-pVTZ, aug-cc-pVDZ, aug-cc-pVTZ. Pure-Python with optional libcint acceleration.
Sub-nanohartree on 5 of 6 tuples.
Hartree–Fock total energies compared to PySCF reference values. The libcint path achieves sub-nanohartree on every tuple; the native Obara–Saika engine is sub-nanohartree on s-only systems and sub-millihartree on polyatomics — a documented limitation of the p-shell recursion (paper §IV.A).
Native path drift
| System | QENEX | PySCF | libcint Δ |
|---|---|---|---|
| He/STO-3G | −2.8077839575 | −2.8077839575 | <10⁻¹² |
| H₂/STO-3G | −1.1167593074 | −1.1167593074 | <10⁻¹⁰ |
| H₂O/STO-3G | −74.9630231385 | −74.9630231385 | <10⁻¹⁰ |
| He/cc-pVDZ | −2.8551604772 | −2.8551604772 | <10⁻¹² |
| H₂/cc-pVDZ | −1.1287094490 | −1.1287094490 | <10⁻¹² |
| H₂O/cc-pVDZ | −76.0271401825 | −76.0271401825 | <10⁻¹⁰ |
precision_matrix.py --json produce bit-identical output (verified by SHA-256 against MANIFEST.sha256).111 of 113 criteria. Six published rubrics.
Internally audited against six rubrics, with the audit script (standards_audit.py) producing bit-identical output across consecutive runs. These are self-assessments, not external audits by NASA, DoD, ISO, IEC, or WIPO — the paper documents this distinction explicitly.
standards_audit.py and inspect the evidence chain for every criterion.Quickstart. Run the verifier.
Clone the open-source verifier subset, install, run. Two consecutive runs produce bit-identical output verified by SHA-256 against MANIFEST.sha256. No network access, no MCP tool, no proprietary lab modules required.
Every output ships with a runnable proof.
SHA-256 Merkle chain over input geometry, integral checksums, SCF convergence trace, and final energies. Each accepted discovery emits a .qlang verification program plus an atoms.json sidecar that an external auditor can re-execute.
SAML SP identity. Federation metadata.
QENEX Lab acts as a SAML Service Provider in the UK Access Management Federation (UKAMF / Jisc). Reviewer-facing identity details:
| Property | Value |
|---|---|
| SAML SP entityID | https://lab.qenex.ai/sp |
| Assertion Consumer Service | https://auth.qenex.ai/realms/qenex/broker/ukamf/endpoint |
| NameID format | urn:oasis:names:tc:SAML:2.0:nameid-format:persistent |
| SAML binding | HTTP-POST |
| SP signing cert | ECDSA P-256 · valid 2026-05-19 → 2028-05-18 |
| SP cert SHA-256 | F9:BD:1F:69:9B:A3:59:06:3F:68:FB:FC:A9:74:DA:E9:9D:56:65:6F:6F:AF:52:67:85:7C:BC:10:11:2E:EF:4F |
| UKAMF membership | Member confirmed by Jisc; registration of lab.qenex.ai SP unblocked, awaiting DNS TXT validation token. |
| Attribute release expected | eduPersonScopedAffiliation, mail (required); eduPersonPrincipalName, cn, eduPersonOrcid (optional) |
SAML SP metadata XML on request to ceo@qenex.ai; UKAMF distributes via the federation hub on approval. UKAMF technical contact: admin@qenex.ai.
What every Lab output asserts on its receipt.
Each .qlang verification program + atoms.json sidecar carries a JSON receipt whose every field is independently checkable. The receipt does not depend on trusting QENEX:
| Field | What it asserts | Verifiable without trusting QENEX |
|---|---|---|
artifact_sha256 | The hash of the canonical bytes of the computation output | Bit-level — recompute the SHA-256 yourself |
operator_signature | Ed25519 signature by the QENEX operator key over artifact_sha256 | Verify against the published QENEX public key |
prev_chain_hash | Hash of the previous accepted receipt — forms a tamper-evident chain | Walk the chain; any break invalidates the lineage |
tsa_proof | RFC 3161 timestamp from Belgian BOSA qualified TSA (EU Trust List) | Verify with openssl ts -verify + BOSA root certificate |
ots_proof | OpenTimestamps Bitcoin anchor | Verify against any Bitcoin full node |
rekor_uuid | Sigstore Rekor private transparency-log entry | Read from rekor.qenex.ai — tamper-evident log |
identities | Researcher identities released by the UKAMF IdP (EPPN, ORCID, affiliation) | Submitter authenticated to a UKAMF-member institution at the moment of anchoring |
Researcher workflow. Three steps.
Molecule.compute(). The platform emits the .qlang verification program plus atoms.json geometry sidecar automatically.Method-level detail in the paper's §VIII. Open-source verifier: qenex-ai/qenex-verifier (Apache 2.0).